2-[(3-chloroadamantane-1-carbonyl)amino]acetic acid

C13H18ClNO3 — CID 2771139

IUPAC2-[(3-chloroadamantane-1-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C13H18ClNO3/c14-13-4-8-1-9(5-13)3-12(2-8,7-13)11(18)15-6-10(16)17/h8-9H,1-7H2,(H,15,18)(H,16,17)
InChIKeyHTXLSHZGKANVPG-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.76
Rot. Bonds3

About 2-[(3-chloroadamantane-1-carbonyl)amino]acetic acid

2-[(3-chloroadamantane-1-carbonyl)amino]acetic acid (PubChem CID 2771139) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-[(3-chloroadamantane-1-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloroadamantane-1-carbonyl)amino]acetic acid
PubChem CID2771139
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-[(3-chloroadamantane-1-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C13H18ClNO3/c14-13-4-8-1-9(5-13)3-12(2-8,7-13)11(18)15-6-10(16)17/h8-9H,1-7H2,(H,15,18)(H,16,17)
InChIKeyHTXLSHZGKANVPG-UHFFFAOYSA-N
XLogP1.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroadamantane-1-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(3-chloroadamantane-1-carbonyl)amino]acetic acid (CID 2771139) is 2-[(3-chloroadamantane-1-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-chloroadamantane-1-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(3-chloroadamantane-1-carbonyl)amino]acetic acid is O=C(O)CNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2.
What is the InChIKey of 2-[(3-chloroadamantane-1-carbonyl)amino]acetic acid?
The InChIKey is HTXLSHZGKANVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c14-13-4-8-1-9(5-13)3-12(2-8,7-13)11(18)15-6-10(16)17/h8-9H,1-7H2,(H,15,18)(H,16,17).
What are the key properties of 2-[(3-chloroadamantane-1-carbonyl)amino]acetic acid?
2-[(3-chloroadamantane-1-carbonyl)amino]acetic acid has a molecular weight of 271.74 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloroadamantane-1-carbonyl)amino]acetic acid is sourced from PubChem (CID 2771139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).